1-(thian-4-yl)dodecan-2-amine

C17H35NS — CID 105138170

IUPAC1-(thian-4-yl)dodecan-2-amine
SMILESCCCCCCCCCCC(N)CC1CCSCC1
InChIInChI=1S/C17H35NS/c1-2-3-4-5-6-7-8-9-10-17(18)15-16-11-13-19-14-12-16/h16-17H,2-15,18H2,1H3
InChIKeyLXMGJZOZRVICRM-UHFFFAOYSA-N
MW285.54 g/mol
LogP5.38
Rot. Bonds11

About 1-(thian-4-yl)dodecan-2-amine

1-(thian-4-yl)dodecan-2-amine (PubChem CID 105138170) has the molecular formula C17H35NS and a molecular weight of 285.54 g/mol. Its IUPAC name is 1-(thian-4-yl)dodecan-2-amine.

Molecular Properties

Compound Name1-(thian-4-yl)dodecan-2-amine
PubChem CID105138170
Molecular FormulaC17H35NS
Molecular Weight285.54 g/mol
Exact Mass285.25
IUPAC Name1-(thian-4-yl)dodecan-2-amine
SMILESCCCCCCCCCCC(N)CC1CCSCC1
InChIInChI=1S/C17H35NS/c1-2-3-4-5-6-7-8-9-10-17(18)15-16-11-13-19-14-12-16/h16-17H,2-15,18H2,1H3
InChIKeyLXMGJZOZRVICRM-UHFFFAOYSA-N
XLogP5.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(thian-4-yl)dodecan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyldecan-2-amine
CID 115835607
1-cycloheptylheptan-2-amine
CID 115837607
1-(oxan-4-yl)heptan-2-amine
CID 115846998
N-ethyl-1-(thian-4-yl)nonan-2-amine
CID 105125122
1-(thiolan-3-yl)octan-1-amine
CID 105124991
1-(thiolan-3-yl)heptan-1-amine
CID 105126325
1-cyclopropylpentan-2-amine
CID 64905685
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
1-(4-ethylcyclohexyl)undecan-1-amine
CID 65394557
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
2-cyclopropylundecan-3-amine
CID 115835648

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)dodecan-2-amine?
The IUPAC name of 1-(thian-4-yl)dodecan-2-amine (CID 105138170) is 1-(thian-4-yl)dodecan-2-amine.
What is the SMILES notation for 1-(thian-4-yl)dodecan-2-amine?
The canonical SMILES for 1-(thian-4-yl)dodecan-2-amine is CCCCCCCCCCC(N)CC1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)dodecan-2-amine?
The InChIKey is LXMGJZOZRVICRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NS/c1-2-3-4-5-6-7-8-9-10-17(18)15-16-11-13-19-14-12-16/h16-17H,2-15,18H2,1H3.
What are the key properties of 1-(thian-4-yl)dodecan-2-amine?
1-(thian-4-yl)dodecan-2-amine has a molecular weight of 285.54 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)dodecan-2-amine is sourced from PubChem (CID 105138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).