3-(trichloromethyl)undecane-1-thiol

C12H23Cl3S — CID 150544177

IUPAC3-(trichloromethyl)undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(Cl)(Cl)Cl
InChIInChI=1S/C12H23Cl3S/c1-2-3-4-5-6-7-8-11(9-10-16)12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyIGNAMJGCGKZERC-UHFFFAOYSA-N
MW305.74 g/mol
LogP6.04
Rot. Bonds9

About 3-(trichloromethyl)undecane-1-thiol

3-(trichloromethyl)undecane-1-thiol (PubChem CID 150544177) has the molecular formula C12H23Cl3S and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-(trichloromethyl)undecane-1-thiol.

Molecular Properties

Compound Name3-(trichloromethyl)undecane-1-thiol
PubChem CID150544177
Molecular FormulaC12H23Cl3S
Molecular Weight305.74 g/mol
Exact Mass304.06
IUPAC Name3-(trichloromethyl)undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(Cl)(Cl)Cl
InChIInChI=1S/C12H23Cl3S/c1-2-3-4-5-6-7-8-11(9-10-16)12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyIGNAMJGCGKZERC-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.74
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(trichloromethyl)dodecan-1-amine
CID 150712358
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
9-(2-chloropropan-2-yl)heptacosane
CID 151482832
9-(2-chloropropan-2-yl)heptadecane
CID 151028033
4-tert-butyldecane-1-thiol
CID 88900785
3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
CID 150466211
1,1,1-trichloro-2-(ethoxymethyl)heptane
CID 22002958
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
CID 57048669
9-tert-butylhenicosane
CID 150708915
3-nonylhexane-1,6-dithiol
CID 88810503
azane;9-butyl-8-chloro-8-heptylhexadecane
CID 88840241
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840

Frequently Asked Questions

What is the IUPAC name of 3-(trichloromethyl)undecane-1-thiol?
The IUPAC name of 3-(trichloromethyl)undecane-1-thiol (CID 150544177) is 3-(trichloromethyl)undecane-1-thiol.
What is the SMILES notation for 3-(trichloromethyl)undecane-1-thiol?
The canonical SMILES for 3-(trichloromethyl)undecane-1-thiol is CCCCCCCCC(CCS)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(trichloromethyl)undecane-1-thiol?
The InChIKey is IGNAMJGCGKZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl3S/c1-2-3-4-5-6-7-8-11(9-10-16)12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of 3-(trichloromethyl)undecane-1-thiol?
3-(trichloromethyl)undecane-1-thiol has a molecular weight of 305.74 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)undecane-1-thiol is sourced from PubChem (CID 150544177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).