(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol

C12H25NS — CID 135845077

IUPAC(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol
SMILESCC(C)[C@H](S)[C@H](C(C)C)N1CCCC1
InChIInChI=1S/C12H25NS/c1-9(2)11(12(14)10(3)4)13-7-5-6-8-13/h9-12,14H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyDDIXIYJGZPSORL-RYUDHWBXSA-N
MW215.41 g/mol
LogP3.06
Rot. Bonds4

About (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol

(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol (PubChem CID 135845077) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol.

Molecular Properties

Compound Name(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol
PubChem CID135845077
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol
SMILESCC(C)[C@H](S)[C@H](C(C)C)N1CCCC1
InChIInChI=1S/C12H25NS/c1-9(2)11(12(14)10(3)4)13-7-5-6-8-13/h9-12,14H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyDDIXIYJGZPSORL-RYUDHWBXSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol?
The IUPAC name of (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol (CID 135845077) is (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol.
What is the SMILES notation for (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol?
The canonical SMILES for (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol is CC(C)[C@H](S)[C@H](C(C)C)N1CCCC1.
What is the InChIKey of (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol?
The InChIKey is DDIXIYJGZPSORL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H25NS/c1-9(2)11(12(14)10(3)4)13-7-5-6-8-13/h9-12,14H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol?
(3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol has a molecular weight of 215.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,5-dimethyl-4-pyrrolidin-1-ylhexane-3-thiol is sourced from PubChem (CID 135845077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).