3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol

C16H28OS2 — CID 126748281

IUPAC3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol
SMILESCCCOC1CCC2C(C1)SC1C(S)C(C)CCC21
InChIInChI=1S/C16H28OS2/c1-3-8-17-11-5-7-12-13-6-4-10(2)15(18)16(13)19-14(12)9-11/h10-16,18H,3-9H2,1-2H3
InChIKeyFHACVNXYRMTVJN-UHFFFAOYSA-N
MW300.53 g/mol
LogP4.41
Rot. Bonds3

About 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol

3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol (PubChem CID 126748281) has the molecular formula C16H28OS2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol.

Molecular Properties

Compound Name3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol
PubChem CID126748281
Molecular FormulaC16H28OS2
Molecular Weight300.53 g/mol
Exact Mass300.16
IUPAC Name3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol
SMILESCCCOC1CCC2C(C1)SC1C(S)C(C)CCC21
InChIInChI=1S/C16H28OS2/c1-3-8-17-11-5-7-12-13-6-4-10(2)15(18)16(13)19-14(12)9-11/h10-16,18H,3-9H2,1-2H3
InChIKeyFHACVNXYRMTVJN-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3,4-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 126748207
3,4-dimethyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 146330950
cis-(2S,6R)-2,6-dimethyl-4-propoxycyclohexan-1-ol
CID 92538664
(4S)-4-propoxydithiane
CID 144640871
propoxycyclooctane
CID 54078990
1,2-dimethyl-4-(2-methylsulfanylethoxy)cyclohexane
CID 104863820
1-methyl-4-[(4-propoxycyclohexyl)oxymethyl]cyclohexane
CID 137428589
4-(3-bromo-2-propoxycyclobutyl)oxy-1,2-dimethylcyclohexane
CID 107943018
4-propoxycyclohexane-1-carbonyl chloride
CID 13343846
N-methyl-3-propoxycyclohexan-1-amine
CID 79618240
3-propoxycyclobutan-1-ol
CID 66343734
1-chloro-3-propoxycyclobutane
CID 66344084

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol?
The IUPAC name of 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol (CID 126748281) is 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol.
What is the SMILES notation for 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol?
The canonical SMILES for 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol is CCCOC1CCC2C(C1)SC1C(S)C(C)CCC21.
What is the InChIKey of 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol?
The InChIKey is FHACVNXYRMTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS2/c1-3-8-17-11-5-7-12-13-6-4-10(2)15(18)16(13)19-14(12)9-11/h10-16,18H,3-9H2,1-2H3.
What are the key properties of 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol?
3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol has a molecular weight of 300.53 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-thiol is sourced from PubChem (CID 126748281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).