5,7,7-trimethyl-4-propan-2-yloctane-3-thiol

C14H30S — CID 142722726

IUPAC5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
SMILESCCC(S)C(C(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C14H30S/c1-8-12(15)13(10(2)3)11(4)9-14(5,6)7/h10-13,15H,8-9H2,1-7H3
InChIKeyYWSZZKIYACOGKN-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.04
Rot. Bonds5

About 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol

5,7,7-trimethyl-4-propan-2-yloctane-3-thiol (PubChem CID 142722726) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol.

Molecular Properties

Compound Name5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
PubChem CID142722726
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
SMILESCCC(S)C(C(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C14H30S/c1-8-12(15)13(10(2)3)11(4)9-14(5,6)7/h10-13,15H,8-9H2,1-7H3
InChIKeyYWSZZKIYACOGKN-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-4-propan-2-ylheptane-3-thiol
CID 142722743
5,5-dimethylhexane-3-thiol
CID 23454501
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
5,5,7-trimethyl-4-propan-2-yloctane-3-thiol
CID 142722721
2,3,4,6,6-pentamethylheptan-2-ol
CID 152553280
2,2,4,5,6,6-hexamethylnonane
CID 123538800
2,2,5-trimethyl-4-propan-2-ylsulfanylheptane
CID 166814023
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
2,2,4,5-tetramethylnonane
CID 57490937
2,2,4,6-tetramethylnonan-5-ol
CID 156689294
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592

Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol?
The IUPAC name of 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol (CID 142722726) is 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol.
What is the SMILES notation for 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol?
The canonical SMILES for 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol is CCC(S)C(C(C)C)C(C)CC(C)(C)C.
What is the InChIKey of 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol?
The InChIKey is YWSZZKIYACOGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-8-12(15)13(10(2)3)11(4)9-14(5,6)7/h10-13,15H,8-9H2,1-7H3.
What are the key properties of 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol?
5,7,7-trimethyl-4-propan-2-yloctane-3-thiol has a molecular weight of 230.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-4-propan-2-yloctane-3-thiol is sourced from PubChem (CID 142722726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).