3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol

C23H28O2S — CID 167167614

IUPAC3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol
SMILESC=CC(C)(S)C(C)Oc1ccc(CO/C(CC)=c2\ccccc2=C)cc1
InChIInChI=1S/C23H28O2S/c1-6-22(21-11-9-8-10-17(21)3)24-16-19-12-14-20(15-13-19)25-18(4)23(5,26)7-2/h7-15,18,26H,2-3,6,16H2,1,4-5H3/b22-21+
InChIKeyVAVQYJJWGNNOSS-QURGRASLSA-N
MW368.54 g/mol
LogP4.47
Rot. Bonds8

About 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol

3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol (PubChem CID 167167614) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol.

Molecular Properties

Compound Name3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol
PubChem CID167167614
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol
SMILESC=CC(C)(S)C(C)Oc1ccc(CO/C(CC)=c2\ccccc2=C)cc1
InChIInChI=1S/C23H28O2S/c1-6-22(21-11-9-8-10-17(21)3)24-16-19-12-14-20(15-13-19)25-18(4)23(5,26)7-2/h7-15,18,26H,2-3,6,16H2,1,4-5H3/b22-21+
InChIKeyVAVQYJJWGNNOSS-QURGRASLSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
(4-but-3-en-2-yloxyphenyl)methyl carbonobromidate
CID 142945706
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
CID 91222052
benzyl 4-propan-2-yloxybenzoate
CID 70079883
1-tert-butyl-4-[[4-(3-methylpent-1-en-3-yl)phenoxy]methyl]benzene
CID 144776562
(3-ethyl-4-methylpent-1-en-2-yl)oxymethylbenzene
CID 166967540
ethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]butanoate
CID 67588790
benzyl N-[(2R,3R)-2-hydroxy-3-(4-methoxyphenoxy)-2-methylbutyl]carbamate
CID 139247207

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol?
The IUPAC name of 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol (CID 167167614) is 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol.
What is the SMILES notation for 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol?
The canonical SMILES for 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol is C=CC(C)(S)C(C)Oc1ccc(CO/C(CC)=c2\ccccc2=C)cc1.
What is the InChIKey of 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol?
The InChIKey is VAVQYJJWGNNOSS-QURGRASLSA-N. The full InChI is InChI=1S/C23H28O2S/c1-6-22(21-11-9-8-10-17(21)3)24-16-19-12-14-20(15-13-19)25-18(4)23(5,26)7-2/h7-15,18,26H,2-3,6,16H2,1,4-5H3/b22-21+.
What are the key properties of 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol?
3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol has a molecular weight of 368.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)propoxy]methyl]phenoxy]pent-1-ene-3-thiol is sourced from PubChem (CID 167167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).