1-aminotetradecane-2-thiol

C14H31NS — CID 151563194

IUPAC1-aminotetradecane-2-thiol
SMILESCCCCCCCCCCCCC(S)CN
InChIInChI=1S/C14H31NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14,16H,2-13,15H2,1H3
InChIKeyQCXBHLITTURNHA-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.55
Rot. Bonds12

About 1-aminotetradecane-2-thiol

1-aminotetradecane-2-thiol (PubChem CID 151563194) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 1-aminotetradecane-2-thiol.

Molecular Properties

Compound Name1-aminotetradecane-2-thiol
PubChem CID151563194
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name1-aminotetradecane-2-thiol
SMILESCCCCCCCCCCCCC(S)CN
InChIInChI=1S/C14H31NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14,16H,2-13,15H2,1H3
InChIKeyQCXBHLITTURNHA-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecane-6-thiol
CID 18757094
1-aminooctacosane-10-thiol
CID 123711859
1-aminoundecane-6-thiol
CID 175712027
decane-1,2-dithiol
CID 11229528
tetratriacontane-1,17-dithiol
CID 57207387
2-aminotridecane-5-thiol
CID 90833565
(2R)-decane-1,2-diamine
CID 102595281
(2S)-2-hexyldecan-1-amine
CID 129368307
2-dodecylhexadecan-1-amine
CID 23048605
2-hexyloctadecan-1-amine
CID 87546751
decane-1,2-diamine
CID 517618
(9S,10S)-octadecane-9,10-dithiol
CID 98118372

Frequently Asked Questions

What is the IUPAC name of 1-aminotetradecane-2-thiol?
The IUPAC name of 1-aminotetradecane-2-thiol (CID 151563194) is 1-aminotetradecane-2-thiol.
What is the SMILES notation for 1-aminotetradecane-2-thiol?
The canonical SMILES for 1-aminotetradecane-2-thiol is CCCCCCCCCCCCC(S)CN.
What is the InChIKey of 1-aminotetradecane-2-thiol?
The InChIKey is QCXBHLITTURNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14,16H,2-13,15H2,1H3.
What are the key properties of 1-aminotetradecane-2-thiol?
1-aminotetradecane-2-thiol has a molecular weight of 245.48 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminotetradecane-2-thiol is sourced from PubChem (CID 151563194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).