5,6-dimethyl-4-propan-2-ylheptane-3-thiol

C12H26S — CID 142722743

IUPAC5,6-dimethyl-4-propan-2-ylheptane-3-thiol
SMILESCCC(S)C(C(C)C)C(C)C(C)C
InChIInChI=1S/C12H26S/c1-7-11(13)12(9(4)5)10(6)8(2)3/h8-13H,7H2,1-6H3
InChIKeyQQGSXWOLTJUWES-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.26
Rot. Bonds5

About 5,6-dimethyl-4-propan-2-ylheptane-3-thiol

5,6-dimethyl-4-propan-2-ylheptane-3-thiol (PubChem CID 142722743) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 5,6-dimethyl-4-propan-2-ylheptane-3-thiol.

Molecular Properties

Compound Name5,6-dimethyl-4-propan-2-ylheptane-3-thiol
PubChem CID142722743
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name5,6-dimethyl-4-propan-2-ylheptane-3-thiol
SMILESCCC(S)C(C(C)C)C(C)C(C)C
InChIInChI=1S/C12H26S/c1-7-11(13)12(9(4)5)10(6)8(2)3/h8-13H,7H2,1-6H3
InChIKeyQQGSXWOLTJUWES-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.26
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

5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
CID 142722726
4-butan-2-yl-2,3,5,6-tetramethylheptane
CID 123598520
2,3,5,6-tetramethyloctane-4-thiol
CID 139387047
(4S)-2,3,4-trimethylhexane
CID 58359072
3,6-diethyl-2,7-dimethyl-4,5-di(propan-2-yl)octane
CID 140704954
3-ethyl-2,4-dimethylpentane;2,3,4-trimethylpentane
CID 158873092
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
CID 171505915
5-ethyl-2,3,4-trimethylheptane
CID 53428868
pentane-1,1,2,3-tetrathiol
CID 175001525
7-ethyl-2,3,4,5,9-pentamethyl-8-propan-2-yldecane
CID 123419631
2-methylbutane;nickel
CID 159021520
3-ethyl-2,2,4,5-tetramethylhexane
CID 53428653

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-propan-2-ylheptane-3-thiol?
The IUPAC name of 5,6-dimethyl-4-propan-2-ylheptane-3-thiol (CID 142722743) is 5,6-dimethyl-4-propan-2-ylheptane-3-thiol.
What is the SMILES notation for 5,6-dimethyl-4-propan-2-ylheptane-3-thiol?
The canonical SMILES for 5,6-dimethyl-4-propan-2-ylheptane-3-thiol is CCC(S)C(C(C)C)C(C)C(C)C.
What is the InChIKey of 5,6-dimethyl-4-propan-2-ylheptane-3-thiol?
The InChIKey is QQGSXWOLTJUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-7-11(13)12(9(4)5)10(6)8(2)3/h8-13H,7H2,1-6H3.
What are the key properties of 5,6-dimethyl-4-propan-2-ylheptane-3-thiol?
5,6-dimethyl-4-propan-2-ylheptane-3-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-propan-2-ylheptane-3-thiol is sourced from PubChem (CID 142722743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).