[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol

C18H36S3 — CID 102497626

IUPAC[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol
SMILESCCCC1(CS)CC(CS)(CCC)CC(CS)(CCC)C1
InChIInChI=1S/C18H36S3/c1-4-7-16(13-19)10-17(14-20,8-5-2)12-18(11-16,15-21)9-6-3/h19-21H,4-15H2,1-3H3
InChIKeyNIEIWROOCOCODY-UHFFFAOYSA-N
MW348.69 g/mol
LogP6.32
Rot. Bonds9

About [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol

[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol (PubChem CID 102497626) has the molecular formula C18H36S3 and a molecular weight of 348.69 g/mol. Its IUPAC name is [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol
PubChem CID102497626
Molecular FormulaC18H36S3
Molecular Weight348.69 g/mol
Exact Mass348.20
IUPAC Name[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol
SMILESCCCC1(CS)CC(CS)(CCC)CC(CS)(CCC)C1
InChIInChI=1S/C18H36S3/c1-4-7-16(13-19)10-17(14-20,8-5-2)12-18(11-16,15-21)9-6-3/h19-21H,4-15H2,1-3H3
InChIKeyNIEIWROOCOCODY-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-1-propylcyclopropane;propane
CID 177054904
(1-propylcyclopropyl)methanol
CID 66026334
1-ethyl-1-propylcyclobutane
CID 58586108
[1-(1-ethylcyclopentyl)cyclopentyl]methanethiol
CID 91072791
5,5-dipropyl-1,3-dithiane
CID 89275819
2,2-dimethyl-5,5-dipropyl-1,3-dioxane
CID 15153766
CID 174093859
CID 174093859
(3-fluoro-3-methyl-1-propylcyclobutyl)methanamine
CID 115012495
1-(bromomethyl)-1-propylcyclobutane
CID 66050850
1-propyl-1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(1-propylcyclopropyl)cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]oxycyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropane
CID 57272671
4-ethyl-4-propyloxane
CID 142221834
carbon dioxide;1-(nitromethyl)-1-propylcyclopropane
CID 157139404

Frequently Asked Questions

What is the IUPAC name of [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol?
The IUPAC name of [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol (CID 102497626) is [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol.
What is the SMILES notation for [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol?
The canonical SMILES for [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol is CCCC1(CS)CC(CS)(CCC)CC(CS)(CCC)C1.
What is the InChIKey of [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol?
The InChIKey is NIEIWROOCOCODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36S3/c1-4-7-16(13-19)10-17(14-20,8-5-2)12-18(11-16,15-21)9-6-3/h19-21H,4-15H2,1-3H3.
What are the key properties of [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol?
[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol has a molecular weight of 348.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol is sourced from PubChem (CID 102497626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).