(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane

C29H56S — CID 137419761

IUPAC(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane
SMILESCCCCC(CC)CCCC1(CCCC(CC)CCCC)CCC/C(=C\SC)CC1
InChIInChI=1S/C29H56S/c1-6-10-15-26(8-3)17-12-21-29(22-13-18-27(9-4)16-11-7-2)23-14-19-28(20-24-29)25-30-5/h25-27H,6-24H2,1-5H3/b28-25+
InChIKeyBXHMWIIPCCXEFG-AZPGRJICSA-N
MW436.83 g/mol
LogP10.96
Rot. Bonds17

About (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane

(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane (PubChem CID 137419761) has the molecular formula C29H56S and a molecular weight of 436.83 g/mol. Its IUPAC name is (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane.

Molecular Properties

Compound Name(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane
PubChem CID137419761
Molecular FormulaC29H56S
Molecular Weight436.83 g/mol
Exact Mass436.41
IUPAC Name(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane
SMILESCCCCC(CC)CCCC1(CCCC(CC)CCCC)CCC/C(=C\SC)CC1
InChIInChI=1S/C29H56S/c1-6-10-15-26(8-3)17-12-21-29(22-13-18-27(9-4)16-11-7-2)23-14-19-28(20-24-29)25-30-5/h25-27H,6-24H2,1-5H3/b28-25+
InChIKeyBXHMWIIPCCXEFG-AZPGRJICSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.83
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
4-(6,6,9a-Trimethyl-2-methylidene-1,3,4,4a,5,7,8,9-octahydrobenzo[7]annulen-1-yl)-2-methylbutane-1-thiol
CID 89357368
11,11-Dimethyl-3-methylidenecyclotridecane-1-thiol
CID 123763613
6,18-Dimethylnonadec-18-ene-9-thiol
CID 123829978
2-(2,2-Dimethylpropyl)-1,1,4,4,7-pentamethyl-3-methylidenethiepane
CID 124036431
(3Z)-2,2,9,9-tetramethyl-4-methylidene-3-(methylsulfanylmethylidene)decane
CID 126549568
2,6,6-Trimethyl-9-methylidenecycloundecane-1-thiol
CID 134287994
8,8-Dimethyl-7-methylidene-1-(2,2,6-trimethylheptan-4-ylsulfanyl)nonane
CID 134443444
7-Ethyl-4,10-dimethylidene-7-(3-methylidene-5-sulfanylhexyl)tridecane-2,12-dithiol
CID 137505116
4-Ethyl-4,6,9-trimethyldec-9-ene-5-thiol
CID 138518659
3,7,7-Trimethyl-3a,4,5,6,8,8a-hexahydrocyclohepta[b]thiophene
CID 143040510

Frequently Asked Questions

What is the IUPAC name of (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane?
The IUPAC name of (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane (CID 137419761) is (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane.
What is the SMILES notation for (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane?
The canonical SMILES for (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane is CCCCC(CC)CCCC1(CCCC(CC)CCCC)CCC/C(=C\SC)CC1.
What is the InChIKey of (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane?
The InChIKey is BXHMWIIPCCXEFG-AZPGRJICSA-N. The full InChI is InChI=1S/C29H56S/c1-6-10-15-26(8-3)17-12-21-29(22-13-18-27(9-4)16-11-7-2)23-14-19-28(20-24-29)25-30-5/h25-27H,6-24H2,1-5H3/b28-25+.
What are the key properties of (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane?
(4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane has a molecular weight of 436.83 g/mol, XLogP of 10.96, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,1-bis(4-ethyloctyl)-4-(methylsulfanylmethylidene)cycloheptane is sourced from PubChem (CID 137419761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).