2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol

C9H20S2 — CID 107766506

IUPAC2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
SMILESCCC(C)CSCC(C)CS
InChIInChI=1S/C9H20S2/c1-4-8(2)6-11-7-9(3)5-10/h8-10H,4-7H2,1-3H3
InChIKeyDZRZKNSOHLPWBY-UHFFFAOYSA-N
MW192.39 g/mol
LogP3.33
Rot. Bonds6

About 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol

2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol (PubChem CID 107766506) has the molecular formula C9H20S2 and a molecular weight of 192.39 g/mol. Its IUPAC name is 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
PubChem CID107766506
Molecular FormulaC9H20S2
Molecular Weight192.39 g/mol
Exact Mass192.10
IUPAC Name2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol
SMILESCCC(C)CSCC(C)CS
InChIInChI=1S/C9H20S2/c1-4-8(2)6-11-7-9(3)5-10/h8-10H,4-7H2,1-3H3
InChIKeyDZRZKNSOHLPWBY-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylpropylsulfanyl)butane
CID 21026484
1-(2-methylbutylsulfanyl)propan-2-amine
CID 66217492
1-(2,2-difluoroethylsulfanyl)-2-methylbutane
CID 131201320
4-(2-methylbutylsulfanyl)butane-1-thiol
CID 107766515
3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
CID 167028785
1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107746916
methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
N-methyl-1-(2-methylbutylsulfanyl)pentan-2-amine
CID 107763735
S-[(2R)-2-methylbutyl]thiohydroxylamine
CID 166670432
1-ethoxy-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107751832
N-[2-methyl-3-(2-methylbutylsulfanyl)propyl]cyclopropanamine
CID 107754143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol?
The IUPAC name of 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol (CID 107766506) is 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol?
The canonical SMILES for 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol is CCC(C)CSCC(C)CS.
What is the InChIKey of 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol?
The InChIKey is DZRZKNSOHLPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S2/c1-4-8(2)6-11-7-9(3)5-10/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol?
2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol has a molecular weight of 192.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylbutylsulfanyl)propane-1-thiol is sourced from PubChem (CID 107766506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).