(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol

C12H23NS — CID 137390901

IUPAC(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol
SMILESCC(C)N1CCC=C(C[C@H](C)S)CC1
InChIInChI=1S/C12H23NS/c1-10(2)13-7-4-5-12(6-8-13)9-11(3)14/h5,10-11,14H,4,6-9H2,1-3H3/t11-/m0/s1
InChIKeyNUSZHAHZEQSHKI-NSHDSACASA-N
MW213.39 g/mol
LogP3.13
Rot. Bonds3

About (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol

(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol (PubChem CID 137390901) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol
PubChem CID137390901
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol
SMILESCC(C)N1CCC=C(C[C@H](C)S)CC1
InChIInChI=1S/C12H23NS/c1-10(2)13-7-4-5-12(6-8-13)9-11(3)14/h5,10-11,14H,4,6-9H2,1-3H3/t11-/m0/s1
InChIKeyNUSZHAHZEQSHKI-NSHDSACASA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol?
The IUPAC name of (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol (CID 137390901) is (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol.
What is the SMILES notation for (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol?
The canonical SMILES for (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol is CC(C)N1CCC=C(C[C@H](C)S)CC1.
What is the InChIKey of (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol?
The InChIKey is NUSZHAHZEQSHKI-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NS/c1-10(2)13-7-4-5-12(6-8-13)9-11(3)14/h5,10-11,14H,4,6-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol?
(2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol has a molecular weight of 213.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)propane-2-thiol is sourced from PubChem (CID 137390901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).